General Information of the Compound
| Compound ID |
CP0633848
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| Compound Name |
(1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-15,31-bis[(2E)-but-2-en-1-yl]-24-phenyl-10,26-dioxa-8,15,24,31-tetraazaundecacyclo[29.5.2.0^{1,32}.0^{2,7}.0^{8,36}.0^{9,22}.0^{13,21}.0^{15,19}.0^{18,23}.0^{25,35}.0^{29,34}]octatriaconta-2,4,6,12,28-pentaene-15,31-diium dibromide
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| Structure |
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| Formula |
C46H56Br2N4O2
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| Molecular Weight |
856.788
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| Canonical SMILES |
C/C=C/C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C/C=C/C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
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| InChI |
InChI=1S/C46H56N4O2.2BrH/c1-3-5-20-49-22-16-33-38(49)26-34-30(28-49)17-24-51-44-40(34)42(33)47(32-12-8-7-9-13-32)45-41-35-27-39-46(36-14-10-11-15-37(36)48(44)43(41)46)19-23-50(39,21-6-4-2)29-31(35)18-25-52-45;;/h3-15,17-18,33-35,38-45H,16,19-29H2,1-2H3;2*1H/q+2;;/p-2/b5-3+,6-4+;;/t33-,34-,35-,38-,39-,40+,41+,42+,43-,44+,45+,46+,49?,50?;;/m0../s1
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| InChIKey |
RATRRVRGHOXNQU-USTOHRNASA-L
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02227, 5-hydroxytryptamine receptor 3A
Protein ID: PT05068, Glycine receptor subunit alpha-1
Protein ID: PT01846, Neuronal acetylcholine receptor subunit alpha-7